Principal Investigator


With a Physical Chemistry background from Nankai University in China, Shuxia Tao started her PhD in 2007 at Department of Chemical Engineering and Chemistry, TU/e, the Netherlands. There she learnt Computational Materials Science and obtained her PhD in 2011 with a thesis on hydrogen storage in metal hydrides for battery applications. After a short career break to care for her children, she worked as post-doctoral researcher at NWO Physics Institute Nikhef for materials design for photodetectors from 2013 to 2016. With two prestigious personal grants, Computational Science for Energy Research tenure track (2016) and NWO START-UP (2019), she currently leads a young research group Computational Materials Physics with a main focus on novel photovoltaics at the Center for Computational Energy Research, Department of Applied Physics, TU/e.

Publications: # equal contribution, * corresponding author


  1. N. Li, Y.  Luo, Z Chen, G. Brocks,Q. Chen, S. Tao*, D. P. Fenning*, H. Zhou* et al. Microscopic Degradation in Formamidinium-Cesium Lead Iodide Perovskite Solar Cells under Operational Stressors, Joule, (2020), accepted.  
  2. Y. Sun, Y. Yin, M. Pols, G. Brocks, X. Wang, L. Wang, J. Wang, S. Tao, W. Huang, et al, Engineering the phases and heterostrcutures of ultrathin hybrid perovskite nanosheets, Advanced Materials, (2020), accepted.
  3. S. R. G. Balestra,  J. M. Vicent-Luna,   S. Calero,   S. Tao*,  J. A. Anta*, Efficient Modelling of Ion Structure and Dynamics in Inorganic Metal Halide Perovskites. J. Mater. Chem. A, 2020, 8, 11824-11836 (2020).
  4. C. Onwudinanti, G. Brocks, V. Koelman, T. Morgan, S. Tao*, Hydrogen diffusion out of ruthenium — an ab-initio study of the role of adsorbates, Physical Chemistry Chemical Physics, 22, 7935 (2020) (Open Access).
  5. N. Li, L. Song, Y. Jia, Y. Dong, F. Xie, L. Wang, S. Tao*, N. Zhao*, Self-blocked ion migration in binary-alkali-cation perovskite light-emitting diodes, Advanced Materials, 1907786 (2020). (Open Access)
  6. F. Liu, J. Jiang, Y. Zhang, C. Ding, T. Toyoda, S. Hayase, R. Wang, S. Tao,* Q. Shen*, Reviving Near-Infrared Emission for Sn-Pb Alloyed Perovskite Quantum Dots by Sodium Doping, Angewandte Chemie International Edition, 10. 1002 (2020).


  1. Y. Zhou, H. Xue, Y. H. Jia, G. Brocks, S. Tao*, Ni Zhao*, Enhanced incorporation of Guanidium in Formamidinium-based perovskites for efficient and stable photovoltaics: the role of Cs and Br, Advanced Functional Materials, 1905739 (2019).
  2. X. Jia, C. Zuo, S. Tao, L, Ding et al, CsPb(IxBr1-x)3 solar cells, Science Bulletin, 64, 1532-1539 (2019). (Open Access)
  3. S. Tao* , I. Schmidt, G. Brocks, J. Jiang, I. Tranca, K. Meerholz, S. Olthof*, Absolute energy level positions in tin and lead based halide perovskites, Nature Communications, 10, 2560 (2019). (Open Access)
  4. N. Li #, S. Tao#, Y. Chen, X. Niu, C. Onwudinanti, G. Brocks, Q. Chen, H. Zhou et al, Cation and anion immobilization through chemical bonding enhancement with fluorides for stable halide perovskite solar cells, Nature Energy, 4, 408–415 (2019).
  5. X. Cao, X. Zhang*, R Sinha, S. Tao*, A. Bieberle-Hutter*. The importance of charge redistribution during electrochemical reactions: a density functional theory study of silver orthophosphate (Ag3PO4). Phys. Chem. Chem. Phys. 2019, 21, 9531-9537.
  6. C. Onwudinanti, I. Tranca, T. Morgan, S. Tao*, Tin, The Enabler—Hydrogen Diffusion into Ruthenium, Nanomaterials 2019, 9(1), 129 (Open Access).
  7. F. Liu, C. Ding, J. Jiang, S. Tao, Q. Shen et al, GeI2 Additive for High Optoelectronic Quality CsPbI3 Quantum Dots and Their Application in Photovoltaic Devices. Chemistry of Materials, 2019, 31, 3, 798-807.


  1. J. Cao#, S. Tao#, P. A. Bobbert, C. P. Wong, N. Zhao, Interstitial Occupancy by Extrinsic Alkali Cations in Perovskites and Its Impact on Ion Migration, 2018, Advanced Materials, 30, 1707350 (2018). 
  2. D. Bartesaghi, A Ray,  J. Jiang, R. K. M. Bouwer, S. Tao, T. J. Savenije, Partially replacing Pb by Mn in hybrid metal halide perovskites: Structural and electronic properties, APL Materials, 6, 121106 (2018) (Open Access).
  3. H. H. Fang, J. Yang, S. Tao, S. Adjokatse, G. R. Blake, J. Even, M. A. Loi, Kinetics of degradation in layered perovskite crystals under resonant excitation and their encapsulation for improved photostability, Advanced Functional Materials, 28, 1800305 (2018).
  4. J. Jiang, C. Onwudinanti,R. A. Hatton, P. A. Bobbert, S. Tao*, Stabilizing lead-free all-inorganic tin halide perovskites by ion exchange, The Journal of Physical Chemistry C 122 (31), 17660-17667 (2018) (Open Access).
  5. K. P. Marshall, S. Tao, D. S. Cook, J. L. Hughes, S. Varagnolo, M. Walker, R. I. Walton and R. A. Hatton, RbxCs1-xSnI3 light harvesting semiconductors for perovskite photovoltaics, RSC Materials Chemistry Frontiers, 2, 1515-1522 (2018).
  6. M Monti, S. Tao, M Staniforth, A Crocker, E Griffin, A Wijesekara, R. A. Hatton, J. L. Hughes, Efficient intraband hot carrier relaxation in the perovskite semiconductor Cs1-xRbxSnI3 mediated by strong electron-phonon coupling, The Journal of Physical Chemistry C, 122, 20669-20675(2018).
  7. T. A. Hamed, other Multisolar COST action members and S.Tao, Multiscale in modelling and validation for solar photovoltaics, EPJ Photovoltaics, 9, 10 (2018) (Open Access).


  1. S. Tao*, X. Cao, P. A. Bobbert, Accurate and efficient band gap predictions of metal halide perovskites using DFT-1/2 methods: GW accuracy with DFT expense, Scientific Reports. 7, 14386 (2017) (Open Access).

For full list of publications including those published before 2017, please visit my Google Scholar.